Mrv0541 02231219502D 55 57 0 0 1 0 999 V2000 28.3125 -10.0107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0353 -9.6794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6097 -10.7021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0310 -10.5553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.5185 -12.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4822 -10.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4247 -11.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9413 -11.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5884 -9.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4231 -9.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2779 -10.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6474 -10.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7842 -10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0934 -11.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0435 -11.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1259 -10.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3679 -9.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6941 -11.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5421 -9.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3849 -9.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1505 -11.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4772 -13.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4772 -14.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -13.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2675 -14.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -15.5096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3801 -10.9352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2228 -10.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7357 -11.0765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2497 -11.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5199 -11.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7334 -12.4115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1882 -10.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6965 -13.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9586 -13.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6965 -14.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2055 -10.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9586 -11.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4524 -10.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -14.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5424 -9.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8686 -11.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2675 -13.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6269 -10.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0483 -10.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8014 -10.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4697 -10.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8911 -10.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6442 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0656 -10.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7339 -9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1553 -9.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 -10.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9084 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5767 -9.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 39 1 0 0 0 0 15 38 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 43 2 0 0 0 0 25 40 2 0 0 0 0 25 43 1 0 0 0 0 26 40 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 53 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > M2MDB000540 > M2MDB > CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1 > OINXHIBNZUUIMR-DOSZRKKKSA-N > C27H44N7O17P3S > 863.661 > 863.172723243 > 17 > 77.18606934383052 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.17 > -4.709812204966354 > -2.39 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 191.7312000000001 > 23 > 0 > 3.54e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > ECMDB03944 > trans-2-Hexenoyl-CoA $$$$